Information card for entry 1503671

Structure parameters

• Formula: C16 H22 Ga N11 O4 S2
• Calculated formula: C16 H22 Ga N11 O4 S2
• SMILES: [Ga]1234(SC(=N[N]2=Cc2[n]1cccc2N)N)SC(=N[N]4=Cc1[n]3cccc1N)N.O=N(=O)[O-].OCC
• Title of publication: Impact of metal coordination on cytotoxicity of 3-aminopyridine-2-carboxaldehyde thiosemicarbazone (triapine) and novel insights into terminal dimethylation.
• Authors of publication: Kowol, Christian R.; Trondl, Robert; Heffeter, Petra; Arion, Vladimir B.; Jakupec, Michael A.; Roller, Alexander; Galanski, Markus; Berger, Walter; Keppler, Bernhard K.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2009
• Journal volume: 52
• Journal issue: 16
• Pages of publication: 5032 - 5043
• a: 9.3441 ± 0.0007 Å
• b: 9.7491 ± 0.001 Å
• c: 12.9501 ± 0.0013 Å
• α: 102.437 ± 0.006°
• β: 95.239 ± 0.005°
• γ: 96.569 ± 0.005°
• Cell volume: 1136.26 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1081
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1526
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No